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Adjust 9 thresholds due to faster collocate general kernel
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@oschuett
oschuett committed Sep 24, 2020
1 parent 96d2733 commit b220848
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Showing 6 changed files with 9 additions and 9 deletions.
2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-1/TEST_FILES
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Expand Up @@ -17,7 +17,7 @@ H2O-qmmm-gauss-9.inp 1 2e-13
H2O-qmmm-gauss-10.inp 1 2e-13 -16.76034008277382
H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447
H2O-qmmm-gauss-12.inp 1 2e-13 -16.85836829399367
H2O-qmmm-gauss-13.inp 1 8e-13 -16.67363982385439
H2O-qmmm-gauss-13.inp 1 9e-13 -16.67363982385439
H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276
H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448
H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585
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2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-3/TEST_FILES
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Expand Up @@ -13,7 +13,7 @@ C4H10-qmmm-gauss-5.inp 1 2e-13 -
C4H10-qmmm-gauss-6.inp 1 2E-13 -14.20640099562919
C4H10-qmmm-gauss-7.inp 1 2e-13 -14.93841856836989
C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809076
C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.7819435511
C4H10-qmmm-gauss-10.inp 7 2e-12 -58.7819435511
C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.4186451942
C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.4305594836
sio2-qmmm-gauss-1.inp 1 2e-13 -487.25602648630161
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2 changes: 1 addition & 1 deletion tests/QS/regtest-cdft-diag/TEST_FILES
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Expand Up @@ -4,7 +4,7 @@
#
He2-energy-diag.inp 11 1e-13 -4.892580810846837
He2-cdft-diag-1.inp 11 1e-13 -4.526329437291760
He2-cdft-diag-2.inp 11 1e-13 -4.526329530761175
He2-cdft-diag-2.inp 11 2e-13 -4.526329530761175
# Mixed CDFT: change parameters related to how fractionally occupied MOs are treated
He2-mixed-cdft-diag-1.inp 73 1e-11 444.493157682007
He2-mixed-cdft-diag-2.inp 73 2e-9 0.120864933677
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2 changes: 1 addition & 1 deletion tests/QS/regtest-gpw-5/TEST_FILES
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Expand Up @@ -8,7 +8,7 @@ si8_pmix.inp 1 7e-14 -
si8_kerker.inp 1 1e-13 -31.15224294859119
si8_pulay.inp 1 2e-13 -31.16058546019718
si8_broy.inp 1 7e-14 -31.14863007620936
si8_pulay_md.inp 1 2e-14 -31.16148751713639
si8_pulay_md.inp 1 3e-14 -31.16148751713639
si8_pulay_skip.inp 1 5e-14 -31.16145405092692
# cholesky methods
si8_pulay_reduce.inp 1 2e-13 -31.16058546019707
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2 changes: 1 addition & 1 deletion tests/QS/regtest-ot-2/TEST_FILES
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Expand Up @@ -16,7 +16,7 @@ N3-6.inp 1 2e-10 -
N3-7.inp 1 4e-11 -29.342459964811640
N3-8.inp 1 2e-11 -27.495888805583650
N3-9.inp 1 8e-07 -29.518552099878299
N3-10.inp 1 1E-12 -29.768854965665940
N3-10.inp 1 2e-12 -29.768854965665940
# further sics
H2O-sic-ad-1.inp 1 6e-14 -16.09479367271414
H2O-sic-ad-2.inp 1 4e-14 -16.19211475613392
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8 changes: 4 additions & 4 deletions tests/QS/regtest-ot/TEST_FILES
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Expand Up @@ -37,10 +37,10 @@ sic_energy.inp 1 6e-14
# elf
C2H4-elf.inp 1 1.0E-14 -13.40989428421623
# analytic poisson solver
He_a_xyz.inp 1 9e-14 -2.7989297163646398
He_a_xz.inp 1 1e-13 -2.79892418663782
He_a_yz.inp 1 1e-13 -2.7989241866378198
He_a_xy.inp 1 1e-13 -2.79892418663782
He_a_xyz.inp 1 2e-13 -2.7989297163646398
He_a_xz.inp 1 2e-13 -2.79892418663782
He_a_yz.inp 1 2e-13 -2.7989241866378198
He_a_xy.inp 1 2e-13 -2.79892418663782
He_a_x.inp 1 2e-13 -2.79892988624903
He_a_y.inp 1 2e-13 -2.79892988624903
He_a_z.inp 1 2e-13 -2.79892988624903
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